1-[3-[7-(difluoromethyl)-6-[6-(dimethylamino)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C30H36F2N6O2 — CID 121373345

About 1-[3-[7-(difluoromethyl)-6-[6-(dimethylamino)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-[7-(difluoromethyl)-6-[6-(dimethylamino)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 121373345) has the molecular formula C30H36F2N6O2 and a molecular weight of 550.65 g/mol. Its IUPAC name is 1-[3-[7-(difluoromethyl)-6-[6-(dimethylamino)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[7-(difluoromethyl)-6-[6-(dimethylamino)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 121373345
• Molecular Formula: C30H36F2N6O2
• Molecular Weight: 550.65 g/mol
• Exact Mass: 550.29
• IUPAC Name: 1-[3-[7-(difluoromethyl)-6-[6-(dimethylamino)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• SMILES: CC(=O)N1CCc2c(c(N3CCCc4cc(-c5ccc(N(C)C)nc5)c(C(F)F)cc43)nn2C2CCOCC2)C1
• InChI: InChI=1S/C30H36F2N6O2/c1-19(39)36-12-8-26-25(18-36)30(34-38(26)22-9-13-40-14-10-22)37-11-4-5-20-15-23(24(29(31)32)16-27(20)37)21-6-7-28(33-17-21)35(2)3/h6-7,15-17,22,29H,4-5,8-14,18H2,1-3H3
• InChIKey: VBBBQPKRTYTFEK-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 66.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.65
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(difluoromethyl)-6-[6-(dimethylamino)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The IUPAC name of 1-[3-[7-(difluoromethyl)-6-[6-(dimethylamino)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 121373345) is 1-[3-[7-(difluoromethyl)-6-[6-(dimethylamino)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 1-[3-[7-(difluoromethyl)-6-[6-(dimethylamino)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The canonical SMILES for 1-[3-[7-(difluoromethyl)-6-[6-(dimethylamino)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(N3CCCc4cc(-c5ccc(N(C)C)nc5)c(C(F)F)cc43)nn2C2CCOCC2)C1.

What is the InChIKey of 1-[3-[7-(difluoromethyl)-6-[6-(dimethylamino)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The InChIKey is VBBBQPKRTYTFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N6O2/c1-19(39)36-12-8-26-25(18-36)30(34-38(26)22-9-13-40-14-10-22)37-11-4-5-20-15-23(24(29(31)32)16-27(20)37)21-6-7-28(33-17-21)35(2)3/h6-7,15-17,22,29H,4-5,8-14,18H2,1-3H3.

What are the key properties of 1-[3-[7-(difluoromethyl)-6-[6-(dimethylamino)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

1-[3-[7-(difluoromethyl)-6-[6-(dimethylamino)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 550.65 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-(difluoromethyl)-6-[6-(dimethylamino)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 121373345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).